Abstract
Density functional theory calculations and ReaxFF reactive molecular dynamic simulations are employed to investigate the decomposition and interaction of HFC-245fa/HFC-227ea mixture. The impact of HFC-245fa to HFC-227ea ratio, temperature and pressure on the decomposition of HFC-245fa/HFC-227ea mixture, and the interaction mechanism between HFC-245fa to HFC-227ea in mixture are studied. The results indicated that the main decomposition products of HFC-245fa/HFC-227ea mixture are HF, H2, CF4, CH2F2, CHF3, C2F2 and C3F8. H2 is the earliest molecular product generated during the decomposition process, Thus, H2 can be used as the decomposition indicator of HFC-245fa/HFC-227ea mixture. The hydrogen bond is generated between HFC-245fa and HFC-227ea in the HFC-245fa/HFC-227ea mixture, resulting in the thermal stability of HFC-245fa is improved. Thus, the thermal stability of HFC-245fa/HFC-227ea mixture is better than that of pure HFC-245fa. This study is conducive to the screening of HFC-245fa/HFC-227ea mixture used in the field of organic Rankine cycle.
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